MMsINC Database Search


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MMsINC code: MMs02636169

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C17H15NO4/c1-22-15-10-6-5-9-13(15)16(19)18-14(17(20)21)11-12-7-3-2-4-8-12/h2-11H,1H3,(H,18,19)(H,20,21)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.487 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.17695	SlogP: 1.216	Reactive groups: 0

Topological Properties
Globularity: 0.0381731	Sterimol/B1: 2.50294	Sterimol/B2: 2.9443	Sterimol/B3: 4.14561
Sterimol/B4: 7.41863	Sterimol/L: 16.2282

Surface and Volume Properties
Accessible surface: 545.984	Positive charged surface: 298.92	Negative charged surface: 247.064	Volume: 281
Hydrophobic surface: 439.541	Hydrophilic surface: 106.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02636168
PUBCHEM-ZINC00169270